6-methyl-2-[(1E)-prop-1-en-1-yl]-3-(prop-1-en-2-yl)oxane

• ChemBase ID: 184391
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: C1(OC(CCC1C(=C)C)C)/C=C/C
• Canonical SMILES: C/C=C/C1OC(C)CCC1C(=C)C
• InChI: InChI=1S/C12H20O/c1-5-6-12-11(9(2)3)8-7-10(4)13-12/h5-6,10-12H,2,7-8H2,1,3-4H3/b6-5+
• InChIKey: QXXUGQSBPWWMBA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[(1E)-prop-1-en-1-yl]-3-(prop-1-en-2-yl)oxane
• IUPAC Traditional name: 6-methyl-2-[(1E)-prop-1-en-1-yl]-3-(prop-1-en-2-yl)oxane

Database IDs

• PubChem SID: 164240301
• PubChem CID: 5937713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3180573
• LogD (pH = 7.4): 3.3180573
• Log P: 3.3180573
• Molar Refractivity: 57.4784 cm^3
• Polarizability: 22.342638 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds